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Compound Detail

CHEMBL5414957

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CN(C)[C@H](CNC(=O)[C@@H]1C[C@]1(C)c1ccccc1)Cc1ccc(O)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414957
Phase Preclinical
Structure Type MOL
InChI Key HWDIMYHYEATTDO-LQBOVUBWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
3.61
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClN2O2
MW 386.92
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 29.0 nM 7.54 Antagonist activity at human mu opioid receptor stably transfected in CHO cells ... 37414346

Literature References

PubMed DOI Target Context # Activities
37414346 10.1016/j.bmcl.2023.129405 Mu-type opioid receptor 3
37414346 10.1016/j.bmcl.2023.129405 ADMET 3
37414346 10.1016/j.bmcl.2023.129405 Rattus norvegicus 2
37414346 10.1016/j.bmcl.2023.129405 Unchecked 1

Data from ChEMBL 36 via Core Engine